C12H18N5O7PS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1CRM
FormulaC12H18N5O7PS
IUPAC InChI Key
LIIQCXVZLOZARR-IOSLPCCCSA-N
IUPAC InChI
InChI=1S/C12H18N5O7PS/c1-13-9-6-10(16-12(15-9)26-2)17(4-14-6)11-8(19)7(18)5(24-11)3-23-25(20,21)22/h4-5,7-8,11,13,18-19H,3H2,1-2H3,(H2,20,21,22)/t5-,7-,8-,11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC1=[N]=[C](=[N]=[C]2=[C]1=[N]=CN2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)SC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825328
ChEMBL ID 3250745
Visibility Public
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NMR Parameters

1H NMR Spectrum

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QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:02:25 (hh:mm:ss)

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